Details of the Drug

General Information of Drug (ID: DM8C2Z0)

Drug Name
RO-194603
Synonyms
Ro 19-4603; 99632-94-7; Ro-19-4603; 5,6-DIHYDRO-5-METHYL-6-OXO-4H-IMIDAZO[1,5-A]THIENO[2,3-F][1,4]DIAZEPINE-3-CARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER; Tocris-1995; AC1L2RWP; tert-butyl 5-methyl-6-oxo-5,6-dihydro-4h-imidazo[1,5-a]thieno[2,3-f][1,4]diazepine-3-carboxylate; RO-194603; CHEMBL269366; CHEBI:34952; RO19-4603; ZIGMMUKDYCABPW-UHFFFAOYSA-N; AC1Q5XKN; C13716; SCHEMBL2464268; GTPL4297; ZINC3945; CTK8D8286; DTXSID90244173; MolPort-023-276-300; HMS3268D07; PDSP1_001769; PDSP2_001752; BDBM50034835; AKOS024456899; NCGC00025337-01
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 319.4
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H17N3O3S
IUPAC Name
tert-butyl 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylate
Canonical SMILES
CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C
InChI
InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3
InChIKey
ZIGMMUKDYCABPW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
127382
ChEBI ID
CHEMBL34952
CAS Number
99632-94-7
TTD ID
D0UQ6J
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-1 (GABRA1) TT1MPAY GBRA1_HUMAN Inhibitor [2]
GABA(A) receptor beta-2 (GABRB2) TTZA1NY GBRB2_HUMAN Inhibitor [2]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [2]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4297).
2 Synthesis and evaluation of imidazo[1,5-a][1,4]benzodiazepine esters with high affinities and selectivities at "diazepam-insensitive" benzodiazepin... J Med Chem. 1993 Apr 16;36(8):1001-6.